#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300486
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0514288
_journal_year                    2006
_chemical_formula_moiety         '(C27 H28 N7 O3 Ru).(ClO4).2(H2O)'
_chemical_formula_sum            'C27 H32 Cl N7 O9 Ru'
_chemical_formula_weight         735.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7430(11)
_cell_length_b                   24.500(3)
_cell_length_c                   15.570(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3303.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.478
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21958(4) 0.131989(15) 0.58193(2) 0.03981(17) Uani 1 1 d . A .
O1 O 0.2244(4) 0.20892(13) 0.5289(2) 0.0515(9) Uani 1 1 d . . .
O2 O 0.2869(4) 0.09752(13) 0.4725(2) 0.0444(8) Uani 1 1 d . . .
O3 O 0.2152(13) 0.1234(3) 0.7928(4) 0.182(4) Uani 1 1 d D . .
N1 N -0.0089(5) 0.11073(16) 0.5401(3) 0.0423(9) Uani 1 1 d . . .
N2 N 0.2105(4) 0.06111(15) 0.6319(2) 0.0386(9) Uani 1 1 d . . .
N3 N 0.4433(5) 0.12376(16) 0.6455(3) 0.0462(10) Uani 1 1 d . . .
N4 N 0.0683(5) -0.01806(16) 0.6525(3) 0.0441(10) Uani 1 1 d . . .
N5 N 0.3332(5) -0.01013(17) 0.7139(3) 0.0457(10) Uani 1 1 d . . .
N6 N 0.3090(6) -0.1044(2) 0.8025(4) 0.0799(16) Uani 1 1 d . . .
N7 N 0.1536(5) 0.17357(19) 0.6839(3) 0.0568(12) Uani 1 1 d . . .
H7 H 0.1005 0.2011 0.6626 0.068 Uiso 1 1 calc R A .
C1 C -0.1221(6) 0.1406(2) 0.4958(4) 0.0512(13) Uani 1 1 d . . .
H1 H -0.0992 0.1757 0.4786 0.061 Uiso 1 1 calc R . .
C2 C -0.2699(7) 0.1215(2) 0.4748(4) 0.0571(15) Uani 1 1 d . . .
H2 H -0.3449 0.1434 0.4437 0.069 Uiso 1 1 calc R . .
C3 C -0.3072(6) 0.0701(2) 0.4996(3) 0.0518(13) Uani 1 1 d . . .
H3 H -0.4070 0.0567 0.4854 0.062 Uiso 1 1 calc R . .
C4 C -0.1934(6) 0.0385(2) 0.5461(3) 0.0464(12) Uani 1 1 d . . .
H4 H -0.2152 0.0034 0.5635 0.056 Uiso 1 1 calc R . .
C5 C -0.0470(5) 0.06004(19) 0.5663(3) 0.0395(11) Uani 1 1 d . . .
C6 C 0.0786(5) 0.03128(19) 0.6191(3) 0.0404(11) Uani 1 1 d . . .
C7 C 0.1975(6) -0.0363(2) 0.7012(3) 0.0445(12) Uani 1 1 d . . .
C8 C 0.1883(6) -0.0910(2) 0.7427(4) 0.0514(13) Uani 1 1 d . . .
C9 C 0.0658(7) -0.1236(2) 0.7216(4) 0.0684(17) Uani 1 1 d . . .
H9 H -0.0135 -0.1134 0.6785 0.082 Uiso 1 1 calc R . .
C10 C 0.0587(9) -0.1727(3) 0.7646(5) 0.089(2) Uani 1 1 d . . .
H10 H -0.0262 -0.1956 0.7511 0.107 Uiso 1 1 calc R . .
C11 C 0.1744(9) -0.1874(3) 0.8259(5) 0.089(2) Uani 1 1 d . . .
H11 H 0.1717 -0.2201 0.8559 0.107 Uiso 1 1 calc R . .
C12 C 0.2986(9) -0.1517(3) 0.8431(5) 0.098(3) Uani 1 1 d . . .
H12 H 0.3793 -0.1616 0.8855 0.118 Uiso 1 1 calc R . .
C13 C 0.3360(5) 0.0386(2) 0.6793(3) 0.0413(11) Uani 1 1 d . . .
C14 C 0.4695(6) 0.0750(2) 0.6869(3) 0.0460(12) Uani 1 1 d . . .
C15 C 0.6100(6) 0.0617(2) 0.7353(4) 0.0582(14) Uani 1 1 d . . .
H15 H 0.6239 0.0282 0.7635 0.070 Uiso 1 1 calc R . .
C16 C 0.7285(7) 0.0993(3) 0.7406(4) 0.0679(17) Uani 1 1 d . . .
H16 H 0.8242 0.0915 0.7721 0.081 Uiso 1 1 calc R . .
C17 C 0.7033(7) 0.1481(3) 0.6989(4) 0.0677(17) Uani 1 1 d . . .
H17 H 0.7826 0.1736 0.7020 0.081 Uiso 1 1 calc R . .
C18 C 0.5621(6) 0.1600(2) 0.6523(3) 0.0532(13) Uani 1 1 d . . .
H18 H 0.5475 0.1936 0.6247 0.064 Uiso 1 1 calc R . .
C19 C 0.2369(9) 0.2789(2) 0.4271(5) 0.085(2) Uani 1 1 d . . .
H19A H 0.1471 0.2945 0.4468 0.127 Uiso 1 1 calc R . .
H19B H 0.2279 0.2818 0.3652 0.127 Uiso 1 1 calc R . .
H19C H 0.3272 0.2983 0.4529 0.127 Uiso 1 1 calc R . .
C20 C 0.2506(6) 0.2194(2) 0.4534(4) 0.0537(13) Uani 1 1 d . . .
C21 C 0.2911(6) 0.1801(2) 0.3943(4) 0.0542(14) Uani 1 1 d . . .
H21 H 0.3090 0.1936 0.3408 0.065 Uiso 1 1 calc R . .
C22 C 0.3078(6) 0.1244(2) 0.4048(3) 0.0474(13) Uani 1 1 d . . .
C23 C 0.3462(7) 0.0911(3) 0.3312(4) 0.0636(16) Uani 1 1 d . . .
H23A H 0.4311 0.0673 0.3509 0.095 Uiso 1 1 calc R . .
H23B H 0.3742 0.1147 0.2867 0.095 Uiso 1 1 calc R . .
H23C H 0.2580 0.0696 0.3083 0.095 Uiso 1 1 calc R . .
C24 C 0.1143(10) 0.2166(4) 0.8223(5) 0.112(3) Uani 1 1 d . . .
H24A H 0.2063 0.2319 0.8540 0.168 Uiso 1 1 calc R A .
H24B H 0.0547 0.1991 0.8617 0.168 Uiso 1 1 calc R . .
H24C H 0.0543 0.2452 0.7919 0.168 Uiso 1 1 calc R . .
C25 C 0.1571(9) 0.1759(4) 0.7589(5) 0.087(2) Uani 1 1 d . A .
C26 C 0.259(8) 0.1178(13) 0.8873(11) 0.32(2) Uani 0.50 1 d PDU A 2
H26A H 0.1680 0.1223 0.9163 0.385 Uiso 0.50 1 calc PR A 2
H26B H 0.3326 0.1459 0.9083 0.385 Uiso 0.50 1 calc PR A 2
C27 C 0.329(9) 0.0613(18) 0.908(2) 0.44(3) Uani 0.50 1 d PDU A 2
H27A H 0.4085 0.0640 0.9573 0.655 Uiso 0.50 1 calc PR A 2
H27B H 0.3734 0.0480 0.8591 0.655 Uiso 0.50 1 calc PR A 2
H27C H 0.2506 0.0366 0.9214 0.655 Uiso 0.50 1 calc PR A 2
C26' C 0.221(8) 0.0935(17) 0.8773(18) 0.37(2) Uani 0.50 1 d PDU A 1
H26C H 0.1821 0.1175 0.9189 0.449 Uiso 0.50 1 calc PR A 1
H26D H 0.3281 0.0856 0.8989 0.449 Uiso 0.50 1 calc PR A 1
C27' C 0.128(6) 0.0387(15) 0.874(2) 0.38(3) Uani 0.50 1 d PDU A 1
H27D H 0.0771 0.0328 0.8160 0.565 Uiso 0.50 1 calc PR A 1
H27E H 0.0520 0.0408 0.9129 0.565 Uiso 0.50 1 calc PR A 1
H27F H 0.1972 0.0090 0.8907 0.565 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.2754(2) 0.20718(7) 0.08650(12) 0.0812(5) Uani 1 1 d . . .
O4 O 0.1392(8) 0.2308(3) 0.0473(4) 0.141(3) Uani 1 1 d . . .
O5 O 0.3868(10) 0.2167(4) 0.0348(6) 0.198(4) Uani 1 1 d . . .
O6 O 0.3143(12) 0.2279(3) 0.1685(5) 0.198(4) Uani 1 1 d . . .
O7 O 0.2645(11) 0.1507(3) 0.0895(6) 0.171(3) Uani 1 1 d . . .
O8 O 0.866(7) 0.057(3) 0.958(4) 0.228(19) Uani 0.20 1 d PU B 3
O8' O 0.950(3) 0.0888(14) 0.996(3) 0.215(14) Uani 0.30 1 d PU C 4
O9 O 0.629(3) 0.0533(9) 0.9673(13) 0.113(8) Uani 0.25 1 d P . .
O10 O 0.4189(8) 0.0476(3) 0.1189(5) 0.143(3) Uani 1 1 d . . .
O11 O 0.072(5) 0.042(2) 0.106(3) 0.27(3) Uani 0.25 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.909(4) . ?
Ru1 N7 2.036(5) . ?
Ru1 O2 2.059(3) . ?
Ru1 O1 2.061(3) . ?
Ru1 N3 2.077(4) . ?
Ru1 N1 2.081(4) . ?
O1 C20 1.254(7) . ?
O2 C22 1.277(6) . ?
O3 C25 1.456(10) . ?
O3 C26 1.475(16) . ?
O3 C26' 1.501(19) . ?
N1 C1 1.343(7) . ?
N1 C5 1.362(6) . ?
N2 C13 1.352(6) . ?
N2 C6 1.356(6) . ?
N3 C18 1.359(6) . ?
N3 C14 1.362(6) . ?
N4 C6 1.324(6) . ?
N4 C7 1.347(6) . ?
N5 C13 1.312(6) . ?
N5 C7 1.339(6) . ?
N6 C12 1.329(9) . ?
N6 C8 1.349(7) . ?
N7 C25 1.165(8) . ?
N7 H7 0.8600 . ?
C1 C2 1.371(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.460(6) . ?
C7 C8 1.495(7) . ?
C8 C9 1.341(8) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.341(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.460(7) . ?
C14 C15 1.389(7) . ?
C15 C16 1.381(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.515(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.411(8) . ?
C21 C22 1.379(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.482(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.487(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.53(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9649 . ?
C27 H27B 0.9648 . ?
C27 H27C 0.9649 . ?
C26' C27' 1.57(2) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
Cl1 O5 1.366(7) . ?
Cl1 O6 1.374(6) . ?
Cl1 O4 1.388(6) . ?
Cl1 O7 1.388(7) . ?
